[gmx-users] Pme on gpu performance

[Peter C. Lai]

Oh cool. Looking forward to it then!

On 2011-11-27 02:50:43PM -0600, Szilárd Páll wrote:
> Native acceleration = not relying on external libraries. ;)
> 
> --
> Szilárd
> 
> 
> 
> On Sun, Nov 27, 2011 at 9:33 PM, Peter C. Lai <pcl at uab.edu> wrote:
> > Random hijack:
> >
> > Will the CUDA acceleration support CMAP or will it still be limited to
> > the limitations of OpenMM that it currently has?
> >
> > On 2011-11-27 12:10:47PM -0600, Szilárd Páll wrote:
> >> Hi Andrzej,
> >>
> >> GROMACS 4.6 is work in progress, it will have native CUDA acceleration
> >> with multi-GPU support along a few other improvements. You can expect
> >> a speedup in the ballpark of 3x. We will soon have the code available
> >> for testing.
> >>
> >> I'm a little skeptical about the 5x of ACEMD. What setting did you
> >> use? AFAIR they were using large time-steps without contraints in
> >> their benchmarks.
> >>
> >> Cheers,
> >> --
> >> Szilárd
> >>
> >>
> >>
> >> On Thu, Nov 24, 2011 at 9:53 AM, Andrzej Rzepiela
> >> <Andrzej.Rzepiela at physik.uni-freiburg.de> wrote:
> >> > Dears,
> >> >
> >> > I would like to ask what performance improvement is expected for future
> >> > releases (e.g. 4.6) for PME calculations on gpu cards. Last week I sent
> >> > benchmark results for dhfr to the list, which show no performance gain when
> >> > the newest versions of tesla cards vs intel xeon R are used (more or less in
> >> > agreement of what is presented on the gromacs website). However, for the
> >> > same system  simulations with different gpu code, acemd,  on a very similar
> >> > machine can be about 5 times faster, as benchmarked recently by my
> >> > colleagues, suggesting that performance of gromacs may soon improve. is that
> >> > correct ?
> >> >
> >> >
> >> > Andrzej
> >> > --
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> > --
> > ==================================================================
> > Peter C. Lai                    | University of Alabama-Birmingham
> > Programmer/Analyst              | KAUL 752A
> > Genetics, Div. of Research      | 705 South 20th Street
> > pcl at uab.edu                     | Birmingham AL 35294-4461
> > (205) 690-0808                        |
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-- 
==================================================================
Peter C. Lai			| University of Alabama-Birmingham
Programmer/Analyst		| KAUL 752A
Genetics, Div. of Research	| 705 South 20th Street
pcl at uab.edu			| Birmingham AL 35294-4461
(205) 690-0808			|
==================================================================